Chemical Properties of (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-Ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

InChI

InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,20-22,24-28H,8-10,12-19H2,1-7H3

InChI Key

LOUBEXGURAKLSL-UHFFFAOYSA-N

Formula

C30H52O

SMILES

CCC(CCC(C)C1CCC2C3CC=C4CC(OC)CCC4(C)C3CCC12C)C(C)C

Molecular Weight¹

428.74

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.56	kJ/mol	Joback Calculated Property
ΔvapH°	128.88	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.06		Relay (1.0) Calculated Property
logPoct/wat	8.679		Crippen Calculated Property
McVol	391.690	ml/mol	McGowan Calculated Property
Inp	[3276.90; 3276.90]
Inp	3276.90		NIST
Inp	3276.90		NIST
Tboil	689.33	K	Relay (1.0) Calculated Property
Tfus	363.17	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[533.14; 1515.31]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.90587e+02
Coefficient B			3.75284e+00
Coefficient C			-2.97484e-03
Coefficient D			1.02790e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	533.14	J/mol×K	273.00	Calculated Property
Cp,gas	710.27	J/mol×K	353.78	Calculated Property
Cp,gas	862.82	J/mol×K	434.56	Calculated Property
Cp,gas	994.03	J/mol×K	515.33	Calculated Property
Cp,gas	1107.15	J/mol×K	596.11	Calculated Property
Cp,gas	1205.45	J/mol×K	676.89	Calculated Property
Cp,gas	1292.16	J/mol×K	757.67	Calculated Property
Cp,gas	1370.54	J/mol×K	838.44	Calculated Property
Cp,gas	1443.84	J/mol×K	919.22	Calculated Property
Cp,gas	1515.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-Ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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